(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione

C29H41NO3 — CID 165387047

About (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione

(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione (PubChem CID 165387047) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione.

Molecular Properties

• Compound Name: (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione
• PubChem CID: 165387047
• Molecular Formula: C29H41NO3
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.31
• IUPAC Name: (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione
• SMILES: C[C@@]1(N)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
• InChI: InChI=1S/C29H41NO3/c1-24-9-11-25(2,30)16-22(24)29(6)14-12-26(3)19-15-20(32)23(33)27(4,17-31)18(19)7-8-21(26)28(29,5)13-10-24/h7-8,15,22,31H,9-14,16-17,30H2,1-6H3/t22-,24-,25-,26+,27+,28-,29+/m1/s1
• InChIKey: YKNRSHZMIZFVED-WWHRLTNXSA-N
• XLogP: 5.06
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione?

The IUPAC name of (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione (CID 165387047) is (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione.

What is the SMILES notation for (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione?

The canonical SMILES for (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione is C[C@@]1(N)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@@]5(C)CO)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.

What is the InChIKey of (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione?

The InChIKey is YKNRSHZMIZFVED-WWHRLTNXSA-N. The full InChI is InChI=1S/C29H41NO3/c1-24-9-11-25(2,30)16-22(24)29(6)14-12-26(3)19-15-20(32)23(33)27(4,17-31)18(19)7-8-21(26)28(29,5)13-10-24/h7-8,15,22,31H,9-14,16-17,30H2,1-6H3/t22-,24-,25-,26+,27+,28-,29+/m1/s1.

What are the key properties of (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione?

(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione has a molecular weight of 451.65 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione is sourced from PubChem (CID 165387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).